fire_bfgs_minimization
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fire_bfgs_minimization [2011/05/09 15:48] admin |
fire_bfgs_minimization [2011/08/12 11:44] admin |
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| ==fireball.in:== | ==fireball.in:== | ||
| iquench = -5 | iquench = -5 | ||
| + | nstepf = 1000 ! ! Max number of opt steps, default value = 100 | ||
| + | dt = 0.5 !/only if FIRE minimization is used - last parameter in cgopt.optional >0/ | ||
| ==cgopt.optional:== | ==cgopt.optional:== | ||
| This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | ||
| - | 0.1 ! max displacement - not use in BFGS | + | 0.1 ! max displacement - NOT USED in BFGS |
| - | 0.1 ! dummy argument - not use in BFGS | + | 0.1 ! dummy argument - NOT USED in BFGS |
| - | 0.00000001 ! total energy tolerance - not use in BFGS | + | 0.00000001 ! total energy tolerance - NOT USED in BFGS |
| - | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | + | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax |
| - | 10000 ! Max number of opt steps | + | 10000 ! Max number of opt steps - NOT USED IN BFGS - now the max. number of steps is given by parameter nstepf in firaball.in |
| - | 0 !number of restarts after BFGS convergence (not use now - restarts have no effect) | + | 0 !number of restarts in case ftot>fmax (it seems it nave no effect) |
| - | 0 !if >0 then dt must be defined in fireball.in. Number of FIRE __downhill__ steps after BFGS minimization fails | + | 0 !if >0 then dt must be defined in fireball.in. Number of FIRE downhill steps after BFGS minimization "fails" |
| ====== FIRE ====== | ====== FIRE ====== | ||
| Line 23: | Line 25: | ||
| ==fireball.in:== | ==fireball.in:== | ||
| iquench = -6 | iquench = -6 | ||
| + | nstepf = 100 ! Max number of opt steps | ||
| dt = 0.5 !timestep in MD | dt = 0.5 !timestep in MD | ||
| ==cgopt.optional:== | ==cgopt.optional:== | ||
| This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there. | ||
| - | 0.1 ! max displacement | + | 0.1 ! max displacement |
| - | 0.5 ! not use in FIRE | + | 0.5 ! NOT USED in FIRE |
| 0.0 ! total energy tolerance - the walker can make step uphill if Enew-Emin<Etol, Etol=0 => only downhill steps allowed | 0.0 ! total energy tolerance - the walker can make step uphill if Enew-Emin<Etol, Etol=0 => only downhill steps allowed | ||
| - | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax | + | 0.001 ! fmax - force tolerance - end of minimization if fij<fmax |
| - | 10000 ! Max number of opt steps | + | 10000 ! NOT MORE USED IN FIRE, Max number of opt steps - NOT MORE USED IN FIRE - see parametr nstepf in fireball.in |
| - | 0 ! not use in FIRE minimization | + | 0 ! NOT USED in FIRE minimization |
fire_bfgs_minimization.txt · Last modified: 2011/08/12 11:47 (external edit)
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